2-butyl-1-methyl-1H-imidazol-1-ium acetate

C10H18N2O2 — CID 67264391

IUPAC2-butyl-1-methyl-1H-imidazol-1-ium acetate
SMILESCC(=O)[O-].CCCCC1=NC=C[NH+]1C
InChIInChI=1S/C8H14N2.C2H4O2/c1-3-4-5-8-9-6-7-10(8)2;1-2(3)4/h6-7H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyGOTYKVMVNCGYQG-UHFFFAOYSA-N
MW198.27 g/mol
LogP-0.67
Rot. Bonds3

About 2-butyl-1-methyl-1H-imidazol-1-ium acetate

2-butyl-1-methyl-1H-imidazol-1-ium acetate (PubChem CID 67264391) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is 2-butyl-1-methyl-1H-imidazol-1-ium acetate.

Molecular Properties

Compound Name2-butyl-1-methyl-1H-imidazol-1-ium acetate
PubChem CID67264391
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name2-butyl-1-methyl-1H-imidazol-1-ium acetate
SMILESCC(=O)[O-].CCCCC1=NC=C[NH+]1C
InChIInChI=1S/C8H14N2.C2H4O2/c1-3-4-5-8-9-6-7-10(8)2;1-2(3)4/h6-7H,3-5H2,1-2H3;1H3,(H,3,4)
InChIKeyGOTYKVMVNCGYQG-UHFFFAOYSA-N
XLogP-0.67
TPSA56.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-undecyl-1H-imidazol-1-ium-1-yl)ethanol
CID 154174238
zinc;hexane;diacetate
CID 174575867
butylphosphanium diacetate
CID 172711940
butylphosphanium acetate
CID 18551477
ethyl sulfate;2-(2-octyl-1H-imidazol-1-ium-1-yl)ethanol
CID 158753035
3-(1-ethyl-1H-imidazol-1-ium-2-yl)propan-1-ol bromide
CID 140598053
1-propyl-1H-pyrrol-1-ium acetate
CID 171615962
benzene-1,2,4-tricarboxylate;tris(3-(2-undecyl-1H-imidazol-1-ium-1-yl)propanenitrile)
CID 23160481
1,3-dipropyl-1H-pyrrol-1-ium acetate
CID 171616059
1-octyl-3-propyl-1H-pyrrol-1-ium acetate
CID 171615725
ethane;hexane;dicarbonate;hydrate
CID 18475207
tris(butan-1-olate);tin(4+);acetate
CID 170841293

Frequently Asked Questions

What is the IUPAC name of 2-butyl-1-methyl-1H-imidazol-1-ium acetate?
The IUPAC name of 2-butyl-1-methyl-1H-imidazol-1-ium acetate (CID 67264391) is 2-butyl-1-methyl-1H-imidazol-1-ium acetate.
What is the SMILES notation for 2-butyl-1-methyl-1H-imidazol-1-ium acetate?
The canonical SMILES for 2-butyl-1-methyl-1H-imidazol-1-ium acetate is CC(=O)[O-].CCCCC1=NC=C[NH+]1C.
What is the InChIKey of 2-butyl-1-methyl-1H-imidazol-1-ium acetate?
The InChIKey is GOTYKVMVNCGYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C2H4O2/c1-3-4-5-8-9-6-7-10(8)2;1-2(3)4/h6-7H,3-5H2,1-2H3;1H3,(H,3,4).
What are the key properties of 2-butyl-1-methyl-1H-imidazol-1-ium acetate?
2-butyl-1-methyl-1H-imidazol-1-ium acetate has a molecular weight of 198.27 g/mol, XLogP of -0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1-methyl-1H-imidazol-1-ium acetate is sourced from PubChem (CID 67264391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).